2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

C22H20FN3OS — CID 9042045

IUPAC2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C22H20FN3OS/c23-17-7-5-15(6-8-17)19-13-24-21(27-19)14-26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)28-22/h1-8,13,16H,9-12,14H2
InChIKeyXZZMJYXXRLJCCM-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.47
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (PubChem CID 9042045) has the molecular formula C22H20FN3OS and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
PubChem CID9042045
Molecular FormulaC22H20FN3OS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
SMILESFc1ccc(-c2cnc(CN3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C22H20FN3OS/c23-17-7-5-15(6-8-17)19-13-24-21(27-19)14-26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)28-22/h1-8,13,16H,9-12,14H2
InChIKeyXZZMJYXXRLJCCM-UHFFFAOYSA-N
XLogP5.47
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2570528
2-(2-fluorobenzyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-1,3-benzoxazole-6-carboxamide
CID 24790230
6-(4-Fluoro-2-piperidin-4-yl-1,3-benzothiazol-6-yl)-2-methyl-1,3-benzoxazole
CID 151541213
US9896452, Example 80
CID 89748229
2-([4-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methyl)-1,3-benzothiazole
CID 9390285
2-[[2-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 16293657
5-(4-fluorophenyl)-N-(4-(6-methylbenzo[d]thiazol-2-yl)phenyl)oxazole-2-carboxamide
CID 16950336
2-[2-(4-Fluorophenyl)ethyl]-6-thiophen-2-yl-[1,3]oxazolo[5,4-b]pyridine
CID 155538119
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 156016534
2-[(2-Phenyl-1,3-oxazol-5-yl)methylthio]benzothiazole
CID 683050
3-(benzo[d]oxazol-2-yl)-3-(4-fluorophenyl)-N-(thiazol-2-ylmethyl) propanamide
CID 172432687
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1,3-benzoxazol-2-yl)prop-2-en-1-one
CID 9206624

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole (CID 9042045) is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is Fc1ccc(-c2cnc(CN3CCC(c4nc5ccccc5s4)CC3)o2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
The InChIKey is XZZMJYXXRLJCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3OS/c23-17-7-5-15(6-8-17)19-13-24-21(27-19)14-26-11-9-16(10-12-26)22-25-18-3-1-2-4-20(18)28-22/h1-8,13,16H,9-12,14H2.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole?
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole has a molecular weight of 393.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole is sourced from PubChem (CID 9042045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).